对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
用结构化学和量子化学半经验计算方法研究几种典型黄酮类化合物，探讨影响黄酮类化合物抗氧化活性的结构因素。
The structure antioxidation relationship of typical flavonoid antioxidants is investigated by means of structural chemistry and the semiempirical calculation method of quantum chemistry.
首先从预定的广义尾流入手，并引入尖涡涡核作用的半经验修正，对旋翼的自由尾流进行计算分析。
Beginning with the prescribed wake model, a Semi Empirical Correction for the vortex core effect on rotor wake is made and free wake calculation is carried out.
我们提出了用耦合簇运动方程方法并结合半经验哈密顿参数来计算大分子体系的多光子吸收截面。
We propose the coupled-cluster equation of motion method coupled with semiempirical Hamiltonian to calculate the multi-photon absorption cross-section for complex molecular systems.
对硝基芳烃类衍生物进行半经验分析轨道MNDO计算，求得全优化几何构型和电子结构。
Semiempirical calculations at the MNDO level were performed on nitroaromatic compounds to obtain fully optimized geometries and electronic structures.
提出的计算凹度的半经验公式，经过实践考验证明具有一定的实用价值。
Experimental investigations show that the semiempirical concavity calculation formulation given here are practical.
该法容易应用到各种半经验的和从头计算量子化学的方法中去。
It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.
本文使用AM 1半经验量子化学计算研究了苯环在PEEK链内的运动。
In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
通过计算结果与实测结果对比，基本一致，说明用此半经验半理论公式预测涌潮压力是可行的。
The results of numerical calculation compared well with test data, as illustrated that this semi-empirical and semi-theoretical formula for predicting the bore pressure is feasible.
计算中，用半经验方法确定了分子轨道系数。
The molecular orbital coefficients are determined by means of a semiempirical method in the calculation.
首次采用AM1半经验量子化学计算方法研究了10种D型和L型氨基酸的电子结构。
The electronic structures of 10 kinds of D-form and L-form amino acids have been investigated by employing AM1 semiempirical quantum chemical method firstly.
采用半公式半经验的方法，即“等效弹性当量系数法”计算出冻胀力的量值。
The magnitude of frost heave force is figured out by means of the half formula and half experience, namely the Equivalent Elasticity Coefficient Method.
本文作者推导了船体行驶阻力的半经验公式，并用此公式计算不同情况下的行驶阻力。
In this paper, a semi-empirical formula for the travel resistance of the boat body was derived and the travel resistance in different specified conditions were calculated.
采用一个半经验模式利用垂测数据计算了磁暴效应引起的有效热层子午向中性风。
Baed on the ionosonde data, we used an empirical method to derive the neutral meridional wind during tile storm.
现存的海气交换的计算公式多是一些半经验半理论的公式。
The present results are compared with that obtained by using the approximate formula of Kondo et al.
本文依据白光耀斑连续发射谱的一般观测事实，通过对一系列模型大气的非局部热动平衡计算，从半经验角度探讨了白光连续发射与模型大气的关系。
Based on the general observations of white-light flare continuum emissions from 4000 A to 7000 A, we studied semiempirically the relation between the model atmospheres and the continuum spectra.
本文依据白光耀斑连续发射谱的一般观测事实，通过对一系列模型大气的非局部热动平衡计算，从半经验角度探讨了白光连续发射与模型大气的关系。
Based on the general observations of white-light flare continuum emissions from 4000 A to 7000 A, we studied semiempirically the relation between the model atmospheres and the continuum spectra.
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